Crystallography Open Database

Information card for entry 2228918

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Structure parameters

Chemical name	2-(4-Chlorophenyl)-3-ethylsulfinyl-5-iodo-7-methyl-1-benzofuran
Formula	C17 H14 Cl I O2 S
Calculated formula	C17 H14 Cl I O2 S
SMILES	c1(c2cc(cc(c2oc1c1ccc(cc1)Cl)C)I)S(=O)CC
Title of publication	2-(4-Chlorophenyl)-3-ethylsulfinyl-5-iodo-7-methyl-1-benzofuran
Authors of publication	Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	1
Pages of publication	o65
a	7.3535 ± 0.0001 Å
b	10.4958 ± 0.0002 Å
c	11.9856 ± 0.0002 Å
α	68.509 ± 0.001°
β	88.317 ± 0.001°
γ	70.726 ± 0.001°
Cell volume	808.07 ± 0.02 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0211
Residual factor for significantly intense reflections	0.0202
Weighted residual factors for significantly intense reflections	0.0508
Weighted residual factors for all reflections included in the refinement	0.0514
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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